
 CHEMBL299548

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.3827    0.0033   -0.3295 C   0  0  0  0  0
    1.8056   -0.1181   -0.1295 N   0  0  0  0  0
    2.4760   -1.3074   -0.0342 C   0  0  0  0  0
    3.8111   -0.9616    0.0505 C   0  0  0  0  0
    4.7339   -2.0173    0.1491 C   0  0  0  0  0
    4.2707   -3.2865    0.1359 N   0  0  0  0  0
    2.9360   -3.4709    0.0539 C   0  0  0  0  0
    1.9576   -2.5459   -0.0374 N   0  0  0  0  0
    2.4950   -4.8291    0.0531 C   0  0  0  0  0
    2.1084   -5.9676    0.0542 C   0  0  0  0  0
    1.6208   -7.3495    0.0547 C   0  0  0  0  0
    2.7450   -8.3700   -0.0832 C   0  0  0  0  0
    2.0863   -9.6627    0.3732 C   0  0  0  0  0
    1.1619   -9.2487    1.5143 C   0  0  0  0  0
    0.9573   -7.7387    1.3762 C   0  0  0  0  0
    6.1064   -1.8191    0.2390 N   0  0  0  0  0
    3.9622    0.4061    0.0002 N   0  0  0  0  0
    2.7360    0.9042   -0.0663 C   0  0  0  0  0
    2.4308    2.3356   -0.1129 C   0  0  0  0  0
    3.1369    3.1584   -0.9979 C   0  0  0  0  0
    2.8605    4.5201   -1.0497 C   0  0  0  0  0
    1.8967    5.0893   -0.2256 C   0  0  0  0  0
    1.2027    4.2846    0.6751 C   0  0  0  0  0
    1.4729    2.9137    0.7351 C   0  0  0  0  0
    3.5333    5.2974   -1.9083 F   0  0  0  0  0
   -0.0062   -0.9148   -0.7776 H   0  0  0  0  0
    0.1797    0.8353   -1.0080 H   0  0  0  0  0
   -0.0877    0.1704    0.6423 H   0  0  0  0  0
    0.9024   -7.4889   -0.7635 H   0  0  0  0  0
    3.5916   -8.1254    0.5710 H   0  0  0  0  0
    3.1229   -8.4403   -1.1081 H   0  0  0  0  0
    1.4941  -10.0890   -0.4455 H   0  0  0  0  0
    2.8172  -10.4152    0.6836 H   0  0  0  0  0
    0.2112   -9.7898    1.4624 H   0  0  0  0  0
    1.6165   -9.4780    2.4846 H   0  0  0  0  0
   -0.1053   -7.4724    1.3867 H   0  0  0  0  0
    1.4235   -7.2280    2.2286 H   0  0  0  0  0
    6.6298   -2.6297   -0.0648 H   0  0  0  0  0
    6.4065   -0.9106   -0.0967 H   0  0  0  0  0
    3.9043    2.7470   -1.6479 H   0  0  0  0  0
    1.7030    6.1558   -0.2832 H   0  0  0  0  0
    0.4614    4.7241    1.3380 H   0  0  0  0  0
    0.9445    2.3082    1.4680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299548

>  <PubChem CID>
10688203

>  <Formula>
C19H18FN5

>  <Molecular Weight>
335.386000

>  <IUPAC Name>
2-(2-cyclopentylethynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3CCCC3)N)N=C1C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3CCCC3)N)N=C1C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C19H18FN5/c1-25-18(13-7-4-8-14(20)11-13)24-16-17(21)22-15(23-19(16)25)10-9-12-5-2-3-6-12/h4,7-8,11-12H,2-3,5-6H2,1H3,(H2,21,22,23)

>  <InChI Key>
JZGOLBTTWAAMMN-UHFFFAOYSA-N

